3-bromo-2-methoxypyridine

• ChemBase ID: 68556
• Molecular Formular: C6H6BrNO
• Molecular Mass: 188.02194
• Monoisotopic Mass: 186.96327582
• SMILES: c1(c(cccn1)Br)OC
• Canonical SMILES: COc1ncccc1Br
• InChI: InChI=1S/C6H6BrNO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3
• InChIKey: PORGLLGXCAQORO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methoxypyridine
• IUPAC Traditional name: 3-bromo-2-methoxypyridine
• Synonyms: 3-Bromo-2-methoxypyridine; 3-Bromo-2-methoxypyridine; 3-溴-2-甲氧基吡啶

Database IDs

• CAS Number: 13472-59-8
• MDL Number: MFCD03095349
• PubChem SID: 162034287
• PubChem CID: 12533390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9610814
• LogD (pH = 7.4): 1.9611119
• Log P: 1.9611123
• Molar Refractivity: 38.3006 cm^3
• Polarizability: 14.862003 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-73°C/3mm
• Flash Point: 199.4 °F; 93 °C; 93.3°C; 93°C(199°F)
• Density: 1.58; 1.5856 g/mL at 25 °C; 1.59
• Refractive Index: 1.5650; n20/D 1.566

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H227
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Empirical Formula (Hill Notation): C6H6BrNO

DETAILS

Sigma Aldrich - 687413

Packaging
1 g in glass bottle